8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 823494
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(c(ccc1)C)OC
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-12-4-3-5-13(15(12)24-2)16(21)20-8-6-18(7-9-20)10-14(17(22)23)19-11-18/h3-5,14,19H,6-11H2,1-2H3,(H,22,23)
• InChIKey: RMMQAFHDNPFLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3956003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.145757
• LogD (pH = 7.4): -1.1458136
• Log P: -1.1457398
• 摩尔折射率: 89.905 cm^3
• 极化性: 34.629498 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -4.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3